[3-oxo-3-[2-(2H-triazol-4-yl)ethylsulfanyl]propyl]-triphenylphosphanium

C25H25N3OPS+ — CID 164942791

IUPAC[3-oxo-3-[2-(2H-triazol-4-yl)ethylsulfanyl]propyl]-triphenylphosphanium
SMILESO=C(CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)SCCc1cn[nH]n1
InChIInChI=1S/C25H25N3OPS/c29-25(31-19-17-21-20-26-28-27-21)16-18-30(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-15,20H,16-19H2,(H,26,27,28)/q+1
InChIKeyHMMNILSPMOEXLW-UHFFFAOYSA-N
MW446.54 g/mol
LogP3.99
Rot. Bonds9

About [3-oxo-3-[2-(2H-triazol-4-yl)ethylsulfanyl]propyl]-triphenylphosphanium

[3-oxo-3-[2-(2H-triazol-4-yl)ethylsulfanyl]propyl]-triphenylphosphanium (PubChem CID 164942791) has the molecular formula C25H25N3OPS+ and a molecular weight of 446.54 g/mol. Its IUPAC name is [3-oxo-3-[2-(2H-triazol-4-yl)ethylsulfanyl]propyl]-triphenylphosphanium.

Molecular Properties

Compound Name[3-oxo-3-[2-(2H-triazol-4-yl)ethylsulfanyl]propyl]-triphenylphosphanium
PubChem CID164942791
Molecular FormulaC25H25N3OPS+
Molecular Weight446.54 g/mol
Exact Mass446.15
IUPAC Name[3-oxo-3-[2-(2H-triazol-4-yl)ethylsulfanyl]propyl]-triphenylphosphanium
SMILESO=C(CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)SCCc1cn[nH]n1
InChIInChI=1S/C25H25N3OPS/c29-25(31-19-17-21-20-26-28-27-21)16-18-30(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-15,20H,16-19H2,(H,26,27,28)/q+1
InChIKeyHMMNILSPMOEXLW-UHFFFAOYSA-N
XLogP3.99
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze [3-oxo-3-[2-(2H-triazol-4-yl)ethylsulfanyl]propyl]-triphenylphosphanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-oxo-3-[2-(2H-triazol-4-yl)ethylsulfanyl]propyl]-triphenylphosphanium?
The IUPAC name of [3-oxo-3-[2-(2H-triazol-4-yl)ethylsulfanyl]propyl]-triphenylphosphanium (CID 164942791) is [3-oxo-3-[2-(2H-triazol-4-yl)ethylsulfanyl]propyl]-triphenylphosphanium.
What is the SMILES notation for [3-oxo-3-[2-(2H-triazol-4-yl)ethylsulfanyl]propyl]-triphenylphosphanium?
The canonical SMILES for [3-oxo-3-[2-(2H-triazol-4-yl)ethylsulfanyl]propyl]-triphenylphosphanium is O=C(CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)SCCc1cn[nH]n1.
What is the InChIKey of [3-oxo-3-[2-(2H-triazol-4-yl)ethylsulfanyl]propyl]-triphenylphosphanium?
The InChIKey is HMMNILSPMOEXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3OPS/c29-25(31-19-17-21-20-26-28-27-21)16-18-30(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-15,20H,16-19H2,(H,26,27,28)/q+1.
What are the key properties of [3-oxo-3-[2-(2H-triazol-4-yl)ethylsulfanyl]propyl]-triphenylphosphanium?
[3-oxo-3-[2-(2H-triazol-4-yl)ethylsulfanyl]propyl]-triphenylphosphanium has a molecular weight of 446.54 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-oxo-3-[2-(2H-triazol-4-yl)ethylsulfanyl]propyl]-triphenylphosphanium is sourced from PubChem (CID 164942791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).